Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

Yutaka Imamura, Kensei Suzuki, Takeshi Iizuka, Hiromi Nakai

    Research output: Contribution to journalArticle

    2 Citations (Scopus)

    Abstract

    A new scheme is proposed for constructing an orbital-specific (OS) exchange-correlation functional that satisfies multiple linearity conditions for orbital energies (LCOEs). The Hartree-Fock exchange portions in the OS exchange-correlation functional, based on a multiply range-separated functional, are set so as to satisfy the multiple LCOEs. The current scheme has also been extended to calculations of core, valence, and Rydberg excitations. Numerical assessments on ionization potentials, electron affinities and excitation energies have confirmed accurate descriptions of core, valence, and Rydberg orbitals by the OS hybrid functional.

    Original languageEnglish
    Pages (from-to)30-36
    Number of pages7
    JournalChemical Physics Letters
    Volume618
    DOIs
    Publication statusPublished - 2015 Jan 2

    Fingerprint

    Electron affinity
    Ionization potential
    Excitation energy
    Excited states
    Density functional theory
    linearity
    density functional theory
    orbitals
    excitation
    energy
    valence
    electron affinity
    ionization potentials

    ASJC Scopus subject areas

    • Physical and Theoretical Chemistry
    • Physics and Astronomy(all)

    Cite this

    Linearity condition for orbital energies in density functional theory (V) : Extension to excited state calculations. / Imamura, Yutaka; Suzuki, Kensei; Iizuka, Takeshi; Nakai, Hiromi.

    In: Chemical Physics Letters, Vol. 618, 02.01.2015, p. 30-36.

    Research output: Contribution to journalArticle

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    AU - Nakai, Hiromi

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